4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide

C25H30ClN3O2S2 — CID 29151512

IUPAC4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H30ClN3O2S2/c1-19-5-2-6-22-24(19)27-25(33-22)29(13-4-12-28-14-16-31-17-15-28)23(30)7-3-18-32-21-10-8-20(26)9-11-21/h2,5-6,8-11H,3-4,7,12-18H2,1H3
InChIKeyCEUGWDKDGFPYDQ-UHFFFAOYSA-N
MW504.12 g/mol
LogP5.89
Rot. Bonds10

About 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide

4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 29151512) has the molecular formula C25H30ClN3O2S2 and a molecular weight of 504.12 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID29151512
Molecular FormulaC25H30ClN3O2S2
Molecular Weight504.12 g/mol
Exact Mass503.15
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H30ClN3O2S2/c1-19-5-2-6-22-24(19)27-25(33-22)29(13-4-12-28-14-16-31-17-15-28)23(30)7-3-18-32-21-10-8-20(26)9-11-21/h2,5-6,8-11H,3-4,7,12-18H2,1H3
InChIKeyCEUGWDKDGFPYDQ-UHFFFAOYSA-N
XLogP5.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937888
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44929447
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44932666
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 7615538
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069127
N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934265
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44934893
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 29151496
2-(5-chlorothiophen-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30515861
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937706
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 29069388

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide (CID 29151512) is 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide is Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)CCCSc3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is CEUGWDKDGFPYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2S2/c1-19-5-2-6-22-24(19)27-25(33-22)29(13-4-12-28-14-16-31-17-15-28)23(30)7-3-18-32-21-10-8-20(26)9-11-21/h2,5-6,8-11H,3-4,7,12-18H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 504.12 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 29151512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).